PDB-9b25: Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L...

ID or keywords:

Entry

Database: PDB / ID: 9b25

Title

Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with NA98

Components

Estrogen receptor

Keywords

NUCLEAR PROTEIN / ESTROGEN RECEPTOR

Function / homology

Function and homology information

regulation of epithelial cell apoptotic process / antral ovarian follicle growth / regulation of branching involved in prostate gland morphogenesis / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / regulation of toll-like receptor signaling pathway / nuclear estrogen receptor activity / epithelial cell development / steroid hormone receptor signaling pathway / epithelial cell proliferation involved in mammary gland duct elongation ...regulation of epithelial cell apoptotic process / antral ovarian follicle growth / regulation of branching involved in prostate gland morphogenesis / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / regulation of toll-like receptor signaling pathway / nuclear estrogen receptor activity / epithelial cell development / steroid hormone receptor signaling pathway / epithelial cell proliferation involved in mammary gland duct elongation / prostate epithelial cord elongation / prostate epithelial cord arborization involved in prostate glandular acinus morphogenesis / mammary gland branching involved in pregnancy / negative regulation of smooth muscle cell apoptotic process / uterus development / vagina development / TFIIB-class transcription factor binding / androgen metabolic process / mammary gland alveolus development / cellular response to estrogen stimulus / estrogen response element binding / Mitochondrial unfolded protein response (UPRmt) / nuclear receptor-mediated steroid hormone signaling pathway / positive regulation of DNA-binding transcription factor activity / negative regulation of DNA-binding transcription factor activity / Nuclear signaling by ERBB4 / RNA polymerase II preinitiation complex assembly / positive regulation of nitric-oxide synthase activity / estrogen receptor signaling pathway / protein localization to chromatin / steroid binding / 14-3-3 protein binding / negative regulation of canonical NF-kappaB signal transduction / TFAP2 (AP-2) family regulates transcription of growth factors and their receptors / negative regulation of miRNA transcription / ESR-mediated signaling / TBP-class protein binding / nitric-oxide synthase regulator activity / nuclear estrogen receptor binding / transcription coregulator binding / transcription corepressor binding / stem cell differentiation / SUMOylation of intracellular receptors / cellular response to estradiol stimulus / euchromatin / beta-catenin binding / Nuclear Receptor transcription pathway / response to estrogen / Regulation of RUNX2 expression and activity / transcription coactivator binding / male gonad development / nuclear receptor activity / Ovarian tumor domain proteases / positive regulation of fibroblast proliferation / Constitutive Signaling by Aberrant PI3K in Cancer / positive regulation of nitric oxide biosynthetic process / sequence-specific double-stranded DNA binding / response to estradiol / PIP3 activates AKT signaling / positive regulation of cytosolic calcium ion concentration / ATPase binding / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / regulation of inflammatory response / DNA-binding transcription activator activity, RNA polymerase II-specific / fibroblast proliferation / phospholipase C-activating G protein-coupled receptor signaling pathway / transcription regulator complex / Estrogen-dependent gene expression / DNA-binding transcription factor activity, RNA polymerase II-specific / calmodulin binding / Extra-nuclear estrogen signaling / chromatin remodeling / RNA polymerase II cis-regulatory region sequence-specific DNA binding / DNA-binding transcription factor activity / negative regulation of gene expression / chromatin binding / regulation of transcription by RNA polymerase II / protein kinase binding / regulation of DNA-templated transcription / chromatin / positive regulation of DNA-templated transcription / enzyme binding / negative regulation of transcription by RNA polymerase II / Golgi apparatus / signal transduction / positive regulation of transcription by RNA polymerase II / protein-containing complex / zinc ion binding / nucleoplasm / identical protein binding / nucleus / membrane / plasma membrane / cytosol / cytoplasm
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.45 Å

Authors

Nwachukwu, J.C. / Min, C.K. / Papa, A. / Rangarajan, E.S. / Izard, T. / Sharma, A. / Nettles, K.W.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with NA98
Authors: Nwachukwu, J.C. / Min, C.K. / Papa, A. / Rangarajan, E.S. / Izard, T. / Sharma, A.

History

Deposition	Mar 14, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 27, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9b25.cif.gz	581.6 KB	Display	PDBx/mmCIF format
PDB format	pdb9b25.ent.gz		Display	PDB format
PDBx/mmJSON format	9b25.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9b25_validation.pdf.gz	1.4 MB	Display	wwPDB validaton report
Full document	9b25_full_validation.pdf.gz	1.5 MB	Display
Data in XML	9b25_validation.xml.gz	52.1 KB	Display
Data in CIF	9b25_validation.cif.gz	68 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/b2/9b25 ftp://data.pdbj.org/pub/pdb/validation_reports/b2/9b25	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#45 - Sep 2003 Estrogen Receptor similarity (12) #126 - Jun 2010 Epidermal Growth Factor similarity (1) #267 - Mar 2022 Vascular Endothelial Growth Factor (VegF similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (1) #60 - Dec 2004 Ubiquitin similarity (1)

Deposited unit

A: Estrogen receptor

B: Estrogen receptor

C: Estrogen receptor

D: Estrogen receptor

hetero molecules

117 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Estrogen receptor

B: Estrogen receptor

hetero molecules

defined by author&software
58.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Estrogen receptor

D: Estrogen receptor

hetero molecules

defined by author&software
58.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	53.829, 199.980, 55.246
Angle α, β, γ (deg.)	90.00, 119.07, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1 Mass: 28686.723 Da / Num. of mol.: 4 / Fragment: Ligand-binding domain / Mutation: L372S, L536S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ESR1, ESR, NR3A1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P03372
#2: Chemical	ChemComp-A1AIZ / (1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide Mass: 599.660 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃₂H₃₂F₃NO₅S / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 602 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.35 Å³/Da / Density % sol: 47.57 %
Crystal grow	Temperature: 298 K / Method: evaporation Details: 20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: RAYONIX MX300-HS / Detector: CCD / Date: Feb 12, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.45→48.3 Å / Num. obs: 124798 / % possible obs: 69.92 % / Redundancy: 7.7 % / CC_1/2: 0.88 / Net I/σ(I): 11
Reflection shell	Resolution: 1.45→1.505 Å / Num. unique obs: 747 / CC_1/2: 0.9

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.45→48.29 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 29.28 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2232	6197	4.97 %
R_work	0.1938	-	-
obs	0.1953	124779	69.91 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.45→48.29 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7653	0	168	602	8423

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	8060
X-RAY DIFFRACTION	f_angle_d	1.017	10897
X-RAY DIFFRACTION	f_dihedral_angle_d	13.032	1075
X-RAY DIFFRACTION	f_chiral_restr	0.068	1253
X-RAY DIFFRACTION	f_plane_restr	0.012	1345

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.45-1.47	0.4468	1	0.3521	48	X-RAY DIFFRACTION	1
1.47-1.49	0.3404	13	0.3368	214	X-RAY DIFFRACTION	4
1.49-1.5	0.3571	26	0.2998	445	X-RAY DIFFRACTION	8
1.5-1.52	0.2761	31	0.288	642	X-RAY DIFFRACTION	11
1.52-1.54	0.2859	39	0.2802	834	X-RAY DIFFRACTION	15
1.54-1.56	0.3777	54	0.2871	914	X-RAY DIFFRACTION	17
1.56-1.59	0.3047	63	0.278	1223	X-RAY DIFFRACTION	21
1.59-1.61	0.3038	79	0.2877	1462	X-RAY DIFFRACTION	26
1.61-1.64	0.3077	101	0.2785	1898	X-RAY DIFFRACTION	33
1.64-1.66	0.3044	158	0.272	2521	X-RAY DIFFRACTION	45
1.66-1.69	0.283	167	0.2799	3361	X-RAY DIFFRACTION	59
1.69-1.72	0.3089	237	0.2733	4668	X-RAY DIFFRACTION	82
1.72-1.76	0.2968	279	0.2861	5320	X-RAY DIFFRACTION	95
1.76-1.79	0.2903	319	0.2825	5565	X-RAY DIFFRACTION	98
1.79-1.83	0.3007	283	0.2776	5579	X-RAY DIFFRACTION	99
1.83-1.87	0.2835	308	0.2539	5547	X-RAY DIFFRACTION	99
1.87-1.92	0.2967	285	0.2548	5506	X-RAY DIFFRACTION	97
1.92-1.97	0.2683	307	0.2295	5587	X-RAY DIFFRACTION	99
1.97-2.03	0.2281	296	0.2121	5544	X-RAY DIFFRACTION	99
2.03-2.09	0.2522	270	0.2044	5672	X-RAY DIFFRACTION	99
2.09-2.17	0.224	286	0.1903	5565	X-RAY DIFFRACTION	99
2.17-2.26	0.2066	264	0.1812	5641	X-RAY DIFFRACTION	99
2.26-2.36	0.207	280	0.1636	5642	X-RAY DIFFRACTION	99
2.36-2.48	0.1876	281	0.1647	5517	X-RAY DIFFRACTION	97
2.48-2.64	0.2195	270	0.1706	5672	X-RAY DIFFRACTION	99
2.64-2.84	0.2067	298	0.1748	5609	X-RAY DIFFRACTION	99
2.84-3.13	0.1892	273	0.1788	5634	X-RAY DIFFRACTION	99
3.13-3.58	0.2005	308	0.1736	5506	X-RAY DIFFRACTION	97
3.58-4.51	0.1848	294	0.1567	5659	X-RAY DIFFRACTION	100
4.51-48.29	0.2305	327	0.2027	5587	X-RAY DIFFRACTION	98

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	4.7353	-4.5793	-2.0663	6.1739	0.8389	1.9959	0.1517	0.2457	-0.1935	0.031	-0.1289	0.1085	-0.0484	0.1162	-0.0149	0.1512	0.0278	-0.0404	0.2395	0.0334	0.1392	3.531	3.4662	-0.5856
2	3.9328	4.3213	5.5504	8.7326	5.4006	8.3461	-0.1058	0.5973	0.0974	-0.7518	-0.0856	0.0751	-0.4279	0.2329	0.1703	0.1823	0.039	0.0269	0.2283	0.0505	0.1599	17.2839	-0.9879	-5.856
3	8.5297	-1.5468	6.1388	1.1209	-0.4247	5.1951	-0.1872	0.0032	-0.3296	0.1185	0.5058	-0.1542	-0.1762	0.5433	-0.268	0.1779	0.0196	0.0167	0.3977	-0.0527	0.2099	39.7305	2.4232	13.0252
4	2.73	0.5877	4.1835	1.6443	-0.4236	7.999	-0.0243	0.1075	0.0893	0.1043	-0.0458	-0.1136	-0.0669	0.428	0.0575	0.0866	-0.0188	0.0274	0.1209	0.0007	0.1359	29.0337	2.0782	14.5708
5	5.9961	-1.8599	-0.2747	1.9679	0.2419	2.4233	-0.1204	-0.0523	0.1127	0.0627	0.0384	0.0449	0.0128	-0.0928	0.0738	0.0511	-0.0101	0.0148	0.0639	-0.0181	0.1153	17.6526	-2.6704	11.9829
6	2.6579	0.3438	-0.2307	2.0883	0.9745	3.1314	-0.041	0.4412	-0.2177	-0.3686	0.2961	-0.4003	0.1009	0.6862	-0.1173	0.1394	0.0485	0.0418	0.3545	-0.0663	0.2357	38.4397	-8.6609	5.7763
7	4.6011	0.7581	-2.9648	1.3489	-0.883	5.3681	-0.1463	-0.496	-0.4374	0.3696	0.0683	-0.4444	0.96	1.3835	0.1948	0.1885	0.1766	-0.0489	0.4873	-0.0463	0.2939	41.1206	-11.4529	18.5029
8	6.0857	-1.014	1.9329	5.0298	1.0816	3.0251	-0.1319	-0.0977	-0.478	0.3055	-0.1036	-0.0555	0.591	0.2763	0.0545	0.1664	0.0967	0.0139	0.1888	-0.0255	0.1934	32.778	-17.0105	10.0526
9	6.3951	-2.073	-2.9488	3.6428	2.0627	5.5423	0.024	0.2729	-0.0858	-0.0994	-0.0416	-0.0471	0.0832	0.0992	0.0121	0.0608	-0.0011	0.0072	0.0934	-0.0098	0.1003	21.267	-9.4486	1.6304
10	7.405	-3.1486	-2.6518	5.9639	-1.0068	1.8859	-0.6442	-1.3963	-0.7554	0.1091	-0.0875	-0.1762	1.0924	0.109	0.6317	0.3795	-0.0307	0.1382	0.7045	0.0188	0.3477	5.5528	-7.9809	16.9466
11	5.4689	-2.8267	-4.6026	3.3129	3.89	7.1338	-0.0001	0.1807	0.0135	-0.1214	-0.0523	0.1767	0.0908	-0.2187	0.0325	0.0935	0.0012	0.0159	0.1329	0.0195	0.1207	9.0047	-9.2889	0.2807
12	2.9334	2.4585	4.1926	3.8785	4.5913	8.5246	0.0334	-0.0568	-0.0985	0.1911	-0.0898	-0.0261	0.3401	-0.0733	0.0021	0.1245	0.0256	0.0325	0.0837	0.0059	0.148	22.6047	-15.6187	11.6948
13	7.98	-3.8588	0.0253	5.7693	-0.5043	5.4177	-0.3117	-0.1806	0.5349	0.6242	0.4066	0.0478	-0.5989	0.1331	-0.1659	0.5131	0.0026	-0.0283	0.2806	-0.0578	0.2684	25.2356	1.9858	28.6679
14	4.4046	1.0703	2.7727	6.549	-3.1537	4.0753	-0.1356	-0.1214	-0.1211	0.0339	0.375	-0.1556	0.2554	0.9033	-0.1	0.5226	0.0169	-0.0137	0.6783	-0.1376	0.3074	13.1058	1.8935	26.8217
15	2.388	-0.1113	-1.7521	3.0736	1.7577	5.6558	-0.0889	-0.1707	-0.1126	0.0099	-0.0197	0.2066	0.0217	0.1164	0.0901	0.4104	-0.0346	0.0386	0.1327	0.015	0.2611	8.5318	-36.9441	14.3299
16	2.3704	0.189	-0.299	2.9071	0.7217	3.8336	0.0582	-0.6154	-0.3727	0.4279	-0.4028	0.0375	0.2837	-0.2109	0.1069	0.548	-0.0115	0.1427	0.0264	0.0218	0.1801	10.9643	-33.8466	26.874
17	3.385	-0.0887	-0.9819	3.009	0.013	2.7276	0.0752	-0.1547	0.0496	0.2878	-0.0456	0.0706	0.1558	-0.0768	0.0193	0.2521	-0.0276	0.0865	0.0858	-0.0004	0.1171	10.0323	-26.9447	22.1225
18	6.2982	-0.3975	2.8175	4.4353	2.8881	3.7265	0.0882	0.2416	0.4909	0.0289	0.0951	0.0038	-0.7759	0.0229	-0.0717	0.258	0.0223	0.1477	0.1548	0.0156	0.2398	4.0339	-16.5409	19.5422
19	6.738	-2.2221	-1.0759	3.6062	0.1458	4.2146	0.0493	0.0774	0.1394	0.0038	-0.0087	-0.1829	0.267	0.1279	-0.0096	0.2341	-0.0224	0.0471	0.0937	0.0074	0.1496	14.1739	-27.6522	9.8629
20	8.9475	-4.4308	5.6132	6.0819	-3.3669	6.6118	0.1018	0.2666	0.0275	-0.4063	-0.1868	-0.3871	0.5409	0.1969	0.133	0.3209	-0.0509	0.0692	0.1208	-0.0382	0.1766	16.3358	-29.7025	0.5353
21	3.0798	0.1277	4.1515	1.4698	0.0838	8.6526	0.0395	-0.0606	0.0647	0.1421	-0.0659	0.0724	0.1978	-0.0551	0.0539	0.1642	-0.0186	0.0365	0.0818	0.0014	0.148	12.6258	-18.5334	13.1787
22	5.4989	-0.8568	0.5498	5.6175	1.5846	4.8383	0.4303	-0.2481	0.1668	0.5061	-0.0842	-0.785	-0.4794	0.1019	-0.5407	0.5659	-0.0493	-0.0457	0.2116	0.0122	0.3717	20.9803	-37.3833	28.7714
23	6.7408	4.0182	3.7111	4.9636	0.8271	5.015	0.2327	-0.4325	-0.2258	-0.0001	-0.0461	0.0838	0.1494	-0.1649	-0.1482	0.1623	-0.0375	0.0461	0.2064	0.0498	0.1873	3.5853	7.6296	48.6657
24	8.8078	-2.3599	-5.3658	2.5145	2.2773	3.7099	0.0902	-0.5815	-0.3677	0.6457	-0.1232	0.1277	0.3948	0.0974	-0.006	0.1902	-0.0524	-0.0263	0.2101	0.0454	0.1642	17.3613	12.1621	54.1293
25	6.2486	1.9324	-5.9643	1.5732	-1.2967	6.738	-0.1061	-0.1218	0.1904	-0.1754	0.332	-0.1796	0.1534	0.6875	-0.1677	0.1642	-0.0137	-0.0053	0.3722	-0.0644	0.225	39.7574	8.8444	35.2025
26	8.0129	-0.2673	-4.836	1.2646	0.1324	6.4727	0.035	0.0188	-0.0859	-0.0729	0.0133	-0.1015	0.0356	0.3552	0.0292	0.0855	0.0193	-0.0209	0.1214	-0.0088	0.1277	29.0842	9.124	33.7233
27	5.7171	1.6121	0.1703	2.0288	0.1735	2.9201	-0.0709	0.1237	-0.0978	-0.0054	0.0282	0.0525	-0.0125	-0.1221	0.0362	0.0497	0.0159	-0.0071	0.0644	-0.0139	0.1023	17.6891	13.8804	36.3152
28	3.0675	-0.0805	2.3376	2.3544	1.4853	4.1904	-0.0213	0.0965	0.1984	-0.1966	0.1795	-0.4014	-0.4096	1.0013	0.098	0.1466	-0.1069	0.0115	0.3469	-0.0493	0.2456	39.798	21.267	36.1331
29	3.4912	1.418	-0.6634	1.862	0.2243	2.4191	-0.008	-0.1596	0.2342	-0.0339	-0.0123	-0.0976	-0.3357	0.2662	0.0319	0.1219	-0.0298	-0.0234	0.1199	-0.0151	0.1659	26.8691	24.2955	42.5928
30	2.6434	2.6632	0.2342	2.653	0.2123	0.0974	-0.9437	0.9032	1.0649	-0.3949	0.5153	0.3031	-0.9198	0.2087	0.5131	0.365	-0.0163	-0.1016	0.6512	0.0407	0.3345	5.626	19.2069	31.2691
31	6.7675	4.0999	6.067	3.7849	4.8629	8.639	-0.0562	-0.1528	0.0044	0.0567	-0.0377	0.206	-0.112	-0.2154	0.0214	0.0878	0.0067	-0.0087	0.1285	0.0031	0.1226	9.0784	20.5027	48.0111
32	3.2345	-2.5204	-4.4587	3.9191	4.41	8.9105	0.0716	0.0627	0.0893	-0.2394	-0.0743	-0.0467	-0.4192	-0.0432	0.0053	0.102	-0.033	-0.0325	0.0684	0.0121	0.1477	22.6375	26.8328	36.594
33	9.1938	2.6492	1.3933	4.9413	-0.5635	1.9975	0.2292	0.3751	-0.2736	-0.617	0.198	0.8012	-0.3928	-0.0941	-0.1952	0.8217	0.1251	-0.0135	0.2873	-0.0547	0.3082	21.8326	10.8831	18.3489
34	2.0094	-0.1456	1.6138	2.8148	1.8238	8.1681	-0.1036	0.1409	0.0993	-0.1232	-0.046	0.2701	0.1715	0.0866	0.1953	0.3901	0.0188	-0.0464	0.1277	0.0196	0.2341	8.3994	47.9488	33.3093
35	2.3866	-0.082	0.6816	3.2781	1.0297	3.7031	-0.0555	0.4491	0.2475	-0.5133	-0.3004	0.012	-0.3283	0.0504	0.2534	0.5103	0.0142	-0.1134	0.0787	0.0301	0.187	10.9613	44.7336	21.1218
36	3.6149	0.1941	1.0524	2.8202	-0.2139	2.7251	0.0627	0.0611	-0.0641	-0.1917	-0.0213	0.0488	-0.1433	-0.0881	0.0264	0.2415	0.0284	-0.0773	0.0835	-0.0131	0.1287	10.0024	38.1172	26.2013
37	5.4398	0.8631	-1.8494	4.8541	2.2571	7.8066	0.2003	-0.0187	-0.3403	-0.0736	0.0485	-0.0359	0.5423	-0.2594	-0.1446	0.219	-0.0132	-0.1361	0.1349	0.0084	0.235	3.9553	27.8431	28.6126
38	7.6152	2.1175	0.8349	3.6472	-0.0179	4.4089	-0.0775	-0.2411	-0.3283	-0.045	0.0893	-0.2392	-0.2069	0.1866	-0.0288	0.2324	0.026	-0.0386	0.1165	0.004	0.1628	14.3641	38.7659	38.4839
39	7.3425	3.9142	-4.8954	5.4313	-2.8261	5.995	0.1159	-0.2414	0.0723	0.3672	-0.1243	-0.2917	-0.4363	0.2174	0.0638	0.267	0.0586	-0.0677	0.1345	-0.0295	0.1727	16.5323	40.8944	47.6525
40	3.0256	-0.001	-3.8185	1.8088	-0.5306	8.3364	0.0032	0.0806	-0.0845	-0.1257	-0.1187	0.0665	-0.27	-0.0485	0.0888	0.1603	0.0202	-0.046	0.0814	-0.0069	0.1705	12.7047	29.6581	35.0606
41	5.1744	1.8047	0.2282	5.7215	0.4686	2.9201	0.3855	0.5306	-0.015	-0.3794	0.0979	-0.6038	0.0325	0.0715	-0.4552	0.4661	0.029	0.0199	0.2911	0.014	0.3282	20.6109	47.7038	18.9155

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 297 through 311 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 312 through 321 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 322 through 338 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 339 through 363 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 364 through 394 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 395 through 407 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 408 through 421 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 422 through 437 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 438 through 455 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 456 through 465 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 466 through 496 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 497 through 530 )
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 531 through 543 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 544 through 546 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 304 through 338 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 339 through 363 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 364 through 421 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 422 through 437 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 438 through 467 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 468 through 496 )
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 497 through 527 )
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 528 through 547 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 297 through 311 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 312 through 321 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 322 through 338 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 339 through 363 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 364 through 394 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 395 through 421 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 422 through 455 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 456 through 465 )
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 466 through 496 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 497 through 530 )
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 531 through 546 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 304 through 338 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 339 through 363 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 364 through 421 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 422 through 437 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 438 through 467 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 468 through 496 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 497 through 527 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 528 through 546 )

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